GENERAL INFO

Title: 000078601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.29796553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7092 3.4630 0.0071 3.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4589 -96.6166 -102.6352 -7.5794 0.0118 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1073.29793458 Eh
Zero-point correction 0.185016 Eh
Thermal correction to Energy 0.197249 Eh
Thermal correction to Enthalpy 0.198194 Eh
Thermal correction to Gibbs Free Energy 0.145678 Eh
Sum of electronic and zero-point Energies -1073.112918 Eh
Sum of electronic and thermal Energies -1073.100685 Eh
Sum of electronic and thermal Enthalpies -1073.099741 Eh
Sum of electronic and thermal Free Energies -1073.152257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4914 -3.5621 0.0068 3.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1765 -96.1686 -102.6357 -9.0777 -0.0100 0.0097

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